pyraflufen-ethyl_CONF333_water

Title:	pyraflufen-ethyl_CONF333_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362585
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13Cl2F3N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pyraflufen-ethyl_CONF333_water
Cl	-1.824777	0.358723	-1.868440
Cl	4.529206	-1.840954	-0.148946
F	0.001526	-3.992160	0.070839
F	-4.295708	1.606788	-0.212588
F	-5.390995	0.445813	1.232437
O	2.988624	0.565217	-0.048987
O	-4.713080	-0.545697	-0.652728
O	3.003935	4.062999	-0.330412
O	4.667243	2.558952	-0.424636
N	-3.423992	-1.958538	0.746338
N	-2.158337	-2.284692	0.970771
C	-1.424797	-1.545553	0.154366
C	0.034806	-1.635613	0.108330
C	-2.253917	-0.714567	-0.616545
C	-3.527512	-1.005918	-0.196431
C	0.803258	-0.470171	0.078985
C	0.699079	-2.850043	0.066162
C	2.186810	-0.514045	-0.006007
C	2.075289	-2.930318	-0.006097
C	2.812143	-1.763026	-0.045357
C	-4.484479	-2.582789	1.506564
C	2.392288	1.837940	-0.117124
C	-5.194765	0.615478	-0.089401
C	3.502534	2.842006	-0.305794
C	3.893344	5.178719	-0.540577
C	4.586655	5.605611	0.730871
H	0.294042	0.481323	0.145686
H	2.562414	-3.895505	-0.044840
H	-4.253038	-3.637390	1.622919
H	-5.425337	-2.492106	0.973327
H	-4.579302	-2.125615	2.489067
H	1.697602	1.916561	-0.961595
H	1.834008	2.076086	0.795277
H	-6.126964	0.875461	-0.584010
H	3.245473	5.971485	-0.909112
H	4.608865	4.938908	-1.327612
H	5.166608	6.506120	0.526844
H	3.868225	5.844805	1.514691
H	5.272858	4.847113	1.104987

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.703923
Cl2	C20	1.721949
F3	C17	1.338295
F4	C23	1.343940
F5	C23	1.347052
O6	C22	1.407154
O6	C18	1.345199
O7	C15	1.351141
O7	C23	1.377565
O8	C24	1.319102
O8	C25	1.442237
O9	C24	1.204487
N10	N11	1.326133
N10	C21	1.446467
N10	C15	1.344252
N11	C12	1.323225
C12	C14	1.404379
C12	C13	1.463103
C13	C16	1.396293
C13	C17	1.384874
C14	C15	1.372379
C16	C18	1.386854
C16	H27	1.081245
C17	C19	1.380442
C18	C20	1.397334
C19	C20	1.380966
C19	H28	1.081840
C21	H29	1.085950
C21	H31	1.087801
C21	H30	1.085255
C22	H32	1.096313
C22	H33	1.095840
C22	C24	1.508771
C23	H34	1.086841
C25	H36	1.090369
C25	H35	1.088133
C25	C26	1.509800
C26	H37	1.090362
C26	H38	1.089830
C26	H39	1.089108

Solvation input


CPCM Dielectric	-0.04397411Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2209.92067691	Eh
Nuclear Repulsion	2694.91168870	Eh
Electronic Energy	-4904.83236561	Eh
One Electron Energy	-8402.10764612	Eh
Two Electron Energy	3497.27528050	Eh
Potential Energy	-4413.62121212	Eh
Kinetic Energy	2203.70053521	Eh
Virial Ratio	2.00282259
Dispersion correction	-0.018442311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.89139	-16.19374	-3.30236
y	24.18529	-22.43541	1.74988
z	7.29289	-7.12405	0.16884
μ [Debye]			9.50923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92067691	Eh
Final Single Point Energy	-2209.93911922
CPCM Dielectric	-0.04397411	Eh
Nuclear Repulsion	2694.9116887	Eh
Dispersion correction	-0.018442311	Eh

Report data

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